Hello gmx users !! I was trying to use template.c. There I printed out the coordinates of a trajectory file using the printf statement as under:
printf("Coordinates at t=%8.3f : %8.5f %8.5f %8.5f\n",fr.time,fr.x[n][XX],fr.x[n][YY],fr.x[n][ZZ]); The output was Reading frame 100 time 4400.000 Coordinates at t=4400.000 : 9.34053 4.26640 8.23887 This is the output of the 4400.000 th time or 100th frame of the first Atom in the trr file. Secondly, I dumped the 100th frame using tpbconv (of the same trajectory as above) as: trjconv -s *.tpr -f *.trr -dump 4400.00 -o frame100.pdb The frame100.pdb reads as: ATOM 1 N NGL A 1 93.405 42.664 82.389 1.00 0.00 ATOM 2 H1 NGL A 1 93.849 42.216 81.599 1.00 0.00 ATOM 3 H2 NGL A 1 93.914 43.464 82.737 1.00 0.00 ATOM 4 H3 NGL A 1 93.577 41.958 83.090 1.00 0.00 ATOM 5 CA NGL A 1 91.980 42.980 82.205 1.00 0.00 ATOM 6 HA NGL A 1 91.538 41.996 82.050 1.00 0.00 ATOM 7 CB NGL A 1 91.260 43.708 83.336 1.00 0.00 ATOM 8 HB1 NGL A 1 90.206 43.782 83.068 1.00 0.00 ATOM 9 HB2 NGL A 1 91.603 44.742 83.372 1.00 0.00 We can clearly see the difference in the coordinates of the 1st Atom (ATOM 1 N). That is the coordinates produced by the template are different than those of trjconv's. Can someone help me out to correctly printf the x, y z coordinate using the template.c file. Thanks Chandan -- Chandan kumar Choudhury NCL, Pune INDIA
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